benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate

C24H23N5O5 — CID 155637500

IUPACbenzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate
SMILESO=C(NCCCCN(C(=O)n1ccnc1)N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C24H23N5O5/c30-21-19-10-4-5-11-20(19)22(31)29(21)28(24(33)27-15-13-25-17-27)14-7-6-12-26-23(32)34-16-18-8-2-1-3-9-18/h1-5,8-11,13,15,17H,6-7,12,14,16H2,(H,26,32)
InChIKeyPGBAIVRTBJQBHF-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.07
Rot. Bonds8

About benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate

benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate (PubChem CID 155637500) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate
PubChem CID155637500
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Namebenzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate
SMILESO=C(NCCCCN(C(=O)n1ccnc1)N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C24H23N5O5/c30-21-19-10-4-5-11-20(19)22(31)29(21)28(24(33)27-15-13-25-17-27)14-7-6-12-26-23(32)34-16-18-8-2-1-3-9-18/h1-5,8-11,13,15,17H,6-7,12,14,16H2,(H,26,32)
InChIKeyPGBAIVRTBJQBHF-UHFFFAOYSA-N
XLogP3.07
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[2,3,6-trifluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
CID 10251264
benzyl N-[1-[2,5-difluoro-4-(imidazole-1-carbonyl)phenyl]cyclopropyl]carbamate
CID 10363406
Methyl 2-fluoro-6-[3-fluoro-4-[(4-imidazol-1-ylbutanoylamino)methyl]phenyl]benzoate
CID 11711315
Methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
CID 11713503
[1-(Difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18145311
Methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 126464237
5-Hexen-2-ol, 1-(benzoyloxy)-3-phthalimido-2-O-(imidazolylthiocarbonyl)-, (2R,3S)-
CID 571167
[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate
CID 9872395
4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-N-(4-benzyloxycarbonylaminobutyl)-benzamide
CID 10481632
2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide
CID 20711073
benzyl 4-{[(1H-imidazol-1-ylcarbonyl)amino]methyl}benzoate
CID 21978246
[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride
CID 23299396

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate (CID 155637500) is benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate is O=C(NCCCCN(C(=O)n1ccnc1)N1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate?
The InChIKey is PGBAIVRTBJQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c30-21-19-10-4-5-11-20(19)22(31)29(21)28(24(33)27-15-13-25-17-27)14-7-6-12-26-23(32)34-16-18-8-2-1-3-9-18/h1-5,8-11,13,15,17H,6-7,12,14,16H2,(H,26,32).
What are the key properties of benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate?
benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate has a molecular weight of 461.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate is sourced from PubChem (CID 155637500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).